# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:53:24 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (2R,3R)-N~1~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 WR2  WR2  (2R,3R)-N~1~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~4~-hydroxy-2-(2-methylpropyl)-3-{[(1,3-thiazol-2-ylcarbonyl)amino]methyl}butanediamide  ligand  64  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WR2
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 WR2  O     O  O     0  -0.495   8.3412  10.3073  25.2452
 WR2  C     C  C     0   0.568   7.7319  10.0942  24.2043
 WR2  NAQ   N  NH1   0  -0.619   6.4133   9.8891  24.1648
 WR2  CAA   C  CH3   0  -0.516   5.5976   9.8473  25.3559
 WR2  CA    C  CH1   0  -0.176   8.4522  10.0608  22.8568
 WR2  CB    C  CT    0  -0.089   9.1344   8.6958  22.5660
 WR2  CAF   C  CH3   0  -0.651  10.2597   8.3891  23.5538
 WR2  CG2   C  CH3   0  -0.650   9.7117   8.7479  21.1503
 WR2  CG1   C  CH3   0  -0.656   8.0850   7.5841  22.6231
 WR2  N     N  NH1   0  -0.634   9.3820  11.1663  22.8534
 WR2  CAY   C  C     0   0.564   9.4100  12.1370  21.9232
 WR2  OAJ   O  O     0  -0.485   8.7621  12.1024  20.8874
 WR2  CBC   C  CH1   0  -0.383  10.3097  13.3165  22.2601
 WR2  CAO   C  CH2   0  -0.397   9.4596  14.5913  22.3245
 WR2  CBA   C  CH1   0  -0.248   8.3024  14.5738  23.3244
 WR2  CAB   C  CH3   0  -0.657   8.7639  14.3117  24.7546
 WR2  CAC   C  CH3   0  -0.649   7.5425  15.8944  23.2389
 WR2  CBB   C  CH1   0  -0.386  11.4240  13.4485  21.2092
 WR2  CAX   C  C     0   0.541  12.4014  14.5268  21.6406
 WR2  OAI   O  O     0  -0.470  13.0674  14.4368  22.6569
 WR2  NAR   N  NH1   0  -0.367  12.4530  15.5732  20.8028
 WR2  OAK   O  OH1   0  -0.540  13.3770  16.5551  20.9771
 WR2  CAN   C  CH2   0  -0.290  12.2047  12.1397  21.0277
 WR2  NAS   N  NH1   0  -0.642  13.3998  12.3037  20.2335
 WR2  CAV   C  C     0   0.538  13.3674  12.4754  18.9088
 WR2  OAG   O  O     0  -0.471  12.3518  12.5089  18.2298
 WR2  CAZ   C  CR5   0  -0.069  14.6938  12.6308  18.2645
 WR2  NAP   N  N     0  -0.376  15.8400  12.6224  18.8679
 WR2  CAL   C  CR15  0  -0.013  16.8547  12.7919  17.9803
 WR2  CAM   C  CR15  0  -0.496  16.4675  12.9313  16.6805
 WR2  SAU   S  S2    0   0.290  14.7681  12.8472  16.5632
 WR2  HAQ   H  HNH1  0   0.407   5.9667   9.7297  23.2775
 WR2  HA    H  HCH1  0   0.276   7.7324  10.2389  22.0547
 WR2  HAA1  H  HCH3  0   0.240   5.8711   9.0146  26.0049
 WR2  HAA2  H  HCH3  0   0.242   5.6822  10.7707  25.9285
 WR2  HAA3  H  HCH3  0   0.253   4.5613   9.7227  25.0569
 WR2  H     H  HNH1  0   0.400   9.9161  11.3004  23.6982
 WR2  HAF1  H  HCH3  0   0.224  11.0313   9.1609  23.5476
 WR2  HAF2  H  HCH3  0   0.234   9.8978   8.2789  24.5756
 WR2  HAF3  H  HCH3  0   0.231  10.7419   7.4506  23.2745
 WR2  HG21  H  HCH3  0   0.228   8.9405   8.9687  20.4094
 WR2  HG22  H  HCH3  0   0.232  10.4943   9.5014  21.0577
 WR2  HG23  H  HCH3  0   0.234  10.1558   7.7848  20.8918
 WR2  HG11  H  HCH3  0   0.228   7.2528   7.7845  21.9445
 WR2  HG12  H  HCH3  0   0.238   8.5310   6.6363  22.3186
 WR2  HG13  H  HCH3  0   0.234   7.6791   7.4415  23.6255
 WR2  HBC   H  HCH1  0   0.265  10.7833  13.1498  23.2328
 WR2  HAO1  H  HCH2  0   0.234  10.1119  15.4358  22.5696
 WR2  HAO2  H  HCH2  0   0.234   9.0654  14.7939  21.3242
 WR2  HBB   H  HCH1  0   0.276  10.9674  13.7114  20.2506
 WR2  HBA   H  HCH1  0   0.223   7.6044  13.7768  23.0424
 WR2  HAB1  H  HCH3  0   0.217   9.5403  15.0192  25.0556
 WR2  HAB2  H  HCH3  0   0.231   7.9316  14.4161  25.4522
 WR2  HAB3  H  HCH3  0   0.221   9.1602  13.3042  24.8860
 WR2  HAC1  H  HCH3  0   0.228   6.6752  15.8937  23.9011
 WR2  HAC2  H  HCH3  0   0.215   8.1798  16.7332  23.5294
 WR2  HAC3  H  HCH3  0   0.226   7.1863  16.0853  22.2250
 WR2  HAN1  H  HCH2  0   0.271  12.5102  11.7409  21.9941
 WR2  HAN2  H  HCH2  0   0.271  11.5605  11.3981  20.5532
 WR2  HAR   H  HNH1  0   0.418  11.9592  15.5972  19.9226
 WR2  HAK   H  HOH1  0   0.479  12.9429  17.2511  21.4878
 WR2  HAS   H  HNH1  0   0.416  14.2973  12.2872  20.6933
 WR2  HAL   H  HCR5  0   0.282  17.8782  12.8089  18.3248
 WR2  HAM   H  HCR5  0   0.318  17.0918  13.0757  15.8131

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 WR2  O    C     double    1.225  0.020  1.225
 WR2  C    NAQ   single    1.335  0.020  1.335
 WR2  C    CA    single    1.528  0.020  1.528
 WR2  NAQ  CAA   single    1.444  0.020  1.444
 WR2  CA   CB    single    1.553  0.020  1.553
 WR2  CA   N     single    1.444  0.020  1.444
 WR2  CB   CAF   single    1.528  0.020  1.528
 WR2  CB   CG2   single    1.530  0.020  1.530
 WR2  CB   CG1   single    1.530  0.020  1.530
 WR2  N    CAY   single    1.345  0.020  1.345
 WR2  CAY  OAJ   double    1.222  0.020  1.222
 WR2  CAY  CBC   single    1.521  0.020  1.521
 WR2  CBC  CAO   single    1.534  0.020  1.534
 WR2  CBC  CBB   single    1.537  0.020  1.537
 WR2  CAO  CBA   single    1.529  0.020  1.529
 WR2  CBA  CAB   single    1.525  0.020  1.525
 WR2  CBA  CAC   single    1.526  0.020  1.526
 WR2  CBB  CAX   single    1.518  0.020  1.518
 WR2  CBB  CAN   single    1.535  0.020  1.535
 WR2  CAX  OAI   double    1.218  0.020  1.218
 WR2  CAX  NAR   single    1.341  0.020  1.341
 WR2  NAR  OAK   single    1.359  0.020  1.359
 WR2  CAN  NAS   single    1.444  0.020  1.444
 WR2  NAS  CAV   single    1.336  0.020  1.336
 WR2  CAV  OAG   double    1.222  0.020  1.222
 WR2  CAV  CAZ   single    1.483  0.020  1.483
 WR2  CAZ  NAP   aromatic  1.295  0.020  1.295
 WR2  CAZ  SAU   aromatic  1.717  0.020  1.717
 WR2  NAP  CAL   aromatic  1.359  0.020  1.359
 WR2  CAL  CAM   aromatic  1.363  0.020  1.363
 WR2  CAM  SAU   aromatic  1.706  0.020  1.706
 WR2  NAQ  HAQ   single    0.860  0.020  1.020
 WR2  CA   HA    single    0.970  0.020  1.090
 WR2  CAA  HAA1  single    0.970  0.020  1.090
 WR2  CAA  HAA2  single    0.970  0.020  1.090
 WR2  CAA  HAA3  single    0.970  0.020  1.090
 WR2  N    H     single    0.860  0.020  1.020
 WR2  CAF  HAF1  single    0.970  0.020  1.090
 WR2  CAF  HAF2  single    0.970  0.020  1.090
 WR2  CAF  HAF3  single    0.970  0.020  1.090
 WR2  CG2  HG21  single    0.970  0.020  1.090
 WR2  CG2  HG22  single    0.970  0.020  1.090
 WR2  CG2  HG23  single    0.970  0.020  1.090
 WR2  CG1  HG11  single    0.970  0.020  1.090
 WR2  CG1  HG12  single    0.970  0.020  1.090
 WR2  CG1  HG13  single    0.970  0.020  1.090
 WR2  CBC  HBC   single    0.970  0.020  1.090
 WR2  CAO  HAO1  single    0.970  0.020  1.090
 WR2  CAO  HAO2  single    0.970  0.020  1.090
 WR2  CBB  HBB   single    0.970  0.020  1.090
 WR2  CBA  HBA   single    0.970  0.020  1.090
 WR2  CAB  HAB1  single    0.970  0.020  1.090
 WR2  CAB  HAB2  single    0.970  0.020  1.090
 WR2  CAB  HAB3  single    0.970  0.020  1.090
 WR2  CAC  HAC1  single    0.970  0.020  1.090
 WR2  CAC  HAC2  single    0.970  0.020  1.090
 WR2  CAC  HAC3  single    0.970  0.020  1.090
 WR2  CAN  HAN1  single    0.970  0.020  1.090
 WR2  CAN  HAN2  single    0.970  0.020  1.090
 WR2  NAR  HAR   single    0.860  0.020  1.020
 WR2  OAK  HAK   single    0.850  0.020  0.980
 WR2  NAS  HAS   single    0.860  0.020  1.020
 WR2  CAL  HAL   single    0.930  0.020  1.080
 WR2  CAM  HAM   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 WR2  CA    C    NAQ   115.85  3.000
 WR2  CA    C    O     121.24  3.000
 WR2  NAQ   C    O     122.90  3.000
 WR2  HAQ   NAQ  CAA   118.17  3.000
 WR2  HAQ   NAQ  C     119.27  3.000
 WR2  CAA   NAQ  C     122.54  3.000
 WR2  HAA3  CAA  HAA2  108.43  3.000
 WR2  HAA3  CAA  HAA1  108.39  3.000
 WR2  HAA2  CAA  HAA1  108.36  3.000
 WR2  HAA3  CAA  NAQ   108.37  3.000
 WR2  HAA2  CAA  NAQ   111.40  3.000
 WR2  HAA1  CAA  NAQ   111.79  3.000
 WR2  HA    CA   N     107.32  3.000
 WR2  HA    CA   CB    107.17  3.000
 WR2  N     CA   CB    112.91  3.000
 WR2  HA    CA   C     109.47  3.000
 WR2  N     CA   C     106.78  3.000
 WR2  CB    CA   C     113.03  3.000
 WR2  CG1   CB   CG2   108.55  3.000
 WR2  CG1   CB   CAF   109.57  3.000
 WR2  CG2   CB   CAF   109.10  3.000
 WR2  CG1   CB   CA    109.29  3.000
 WR2  CG2   CB   CA    108.00  3.000
 WR2  CAF   CB   CA    112.25  3.000
 WR2  HAF3  CAF  HAF2  107.45  3.000
 WR2  HAF3  CAF  HAF1  107.11  3.000
 WR2  HAF2  CAF  HAF1  108.16  3.000
 WR2  HAF3  CAF  CB    109.42  3.000
 WR2  HAF2  CAF  CB    112.45  3.000
 WR2  HAF1  CAF  CB    112.02  3.000
 WR2  HG23  CG2  HG22  107.31  3.000
 WR2  HG23  CG2  HG21  107.77  3.000
 WR2  HG22  CG2  HG21  108.03  3.000
 WR2  HG23  CG2  CB    110.04  3.000
 WR2  HG22  CG2  CB    111.89  3.000
 WR2  HG21  CG2  CB    111.61  3.000
 WR2  HG13  CG1  HG12  107.16  3.000
 WR2  HG13  CG1  HG11  108.14  3.000
 WR2  HG12  CG1  HG11  107.31  3.000
 WR2  HG13  CG1  CB    112.62  3.000
 WR2  HG12  CG1  CB    109.91  3.000
 WR2  HG11  CG1  CB    111.48  3.000
 WR2  H     N    CAY   118.19  3.000
 WR2  H     N    CA    116.15  3.000
 WR2  CAY   N    CA    124.57  3.000
 WR2  CBC   CAY  OAJ   121.54  3.000
 WR2  CBC   CAY  N     114.76  3.000
 WR2  OAJ   CAY  N     123.69  3.000
 WR2  HBC   CBC  CBB   107.87  3.000
 WR2  HBC   CBC  CAO   109.21  3.000
 WR2  CBB   CBC  CAO   111.05  3.000
 WR2  HBC   CBC  CAY   109.55  3.000
 WR2  CBB   CBC  CAY   110.11  3.000
 WR2  CAO   CBC  CAY   109.02  3.000
 WR2  HAO2  CAO  HAO1  106.05  3.000
 WR2  HAO2  CAO  CBA   109.10  3.000
 WR2  HAO1  CAO  CBA   108.25  3.000
 WR2  HAO2  CAO  CBC   108.37  3.000
 WR2  HAO1  CAO  CBC   108.68  3.000
 WR2  CBA   CAO  CBC   115.94  3.000
 WR2  HBA   CBA  CAC   107.32  3.000
 WR2  HBA   CBA  CAB   107.99  3.000
 WR2  CAC   CBA  CAB   110.61  3.000
 WR2  HBA   CBA  CAO   108.77  3.000
 WR2  CAC   CBA  CAO   109.28  3.000
 WR2  CAB   CBA  CAO   112.70  3.000
 WR2  HAB3  CAB  HAB2  106.78  3.000
 WR2  HAB3  CAB  HAB1  107.86  3.000
 WR2  HAB2  CAB  HAB1  107.70  3.000
 WR2  HAB3  CAB  CBA   112.44  3.000
 WR2  HAB2  CAB  CBA   110.62  3.000
 WR2  HAB1  CAB  CBA   111.22  3.000
 WR2  HAC3  CAC  HAC2  107.64  3.000
 WR2  HAC3  CAC  HAC1  107.73  3.000
 WR2  HAC2  CAC  HAC1  107.62  3.000
 WR2  HAC3  CAC  CBA   111.47  3.000
 WR2  HAC2  CAC  CBA   111.03  3.000
 WR2  HAC1  CAC  CBA   111.17  3.000
 WR2  HBB   CBB  CAN   108.28  3.000
 WR2  HBB   CBB  CAX   110.30  3.000
 WR2  CAN   CBB  CAX   108.17  3.000
 WR2  HBB   CBB  CBC   108.49  3.000
 WR2  CAN   CBB  CBC   112.11  3.000
 WR2  CAX   CBB  CBC   109.48  3.000
 WR2  NAR   CAX  OAI   123.88  3.000
 WR2  NAR   CAX  CBB   113.67  3.000
 WR2  OAI   CAX  CBB   122.45  3.000
 WR2  HAR   NAR  OAK   115.28  3.000
 WR2  HAR   NAR  CAX   122.97  3.000
 WR2  OAK   NAR  CAX   120.63  3.000
 WR2  HAK   OAK  NAR   106.41  3.000
 WR2  HAN2  CAN  HAN1  107.62  3.000
 WR2  HAN2  CAN  NAS   109.06  3.000
 WR2  HAN1  CAN  NAS   107.30  3.000
 WR2  HAN2  CAN  CBB   109.32  3.000
 WR2  HAN1  CAN  CBB   110.49  3.000
 WR2  NAS   CAN  CBB   112.90  3.000
 WR2  HAS   NAS  CAV   118.40  3.000
 WR2  HAS   NAS  CAN   118.93  3.000
 WR2  CAV   NAS  CAN   122.66  3.000
 WR2  CAZ   CAV  OAG   119.94  3.000
 WR2  CAZ   CAV  NAS   115.00  3.000
 WR2  OAG   CAV  NAS   125.06  3.000
 WR2  SAU   CAZ  NAP   115.10  3.000
 WR2  SAU   CAZ  CAV   118.85  3.000
 WR2  NAP   CAZ  CAV   126.05  3.000
 WR2  CAL   NAP  CAZ   110.83  3.000
 WR2  HAL   CAL  CAM   124.86  3.000
 WR2  HAL   CAL  NAP   120.08  3.000
 WR2  CAM   CAL  NAP   115.06  3.000
 WR2  HAM   CAM  SAU   121.88  3.000
 WR2  HAM   CAM  CAL   128.03  3.000
 WR2  SAU   CAM  CAL   110.09  3.000
 WR2  CAM   SAU  CAZ    88.92  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 WR2  CONST_01  CAM   CAL  NAP  CAZ    0.00   0.0  0
 WR2  CONST_02  CAL   CAM  SAU  CAZ    0.00   0.0  0
 WR2  CONST_03  CAM   SAU  CAZ  NAP    0.00   0.0  0
 WR2  CONST_04  SAU   CAM  CAL  NAP    0.00   0.0  0
 WR2  CONST_05  SAU   CAZ  NAP  CAL    0.00   0.0  0
 WR2  CONST_06  CAL   NAP  CAZ  CAV  180.00   0.0  0
 WR2  CONST_07  CAM   SAU  CAZ  CAV  180.00   0.0  0
 WR2  CONST_08  HAL   CAL  NAP  CAZ  180.00   0.0  0
 WR2  CONST_09  HAM   CAM  SAU  CAZ  180.00   0.0  0
 WR2  CONST_10  CAZ   CAV  NAS  CAN  180.00   0.0  0
 WR2  CONST_11  HAS   NAS  CAV  CAZ    0.00   0.0  0
 WR2  CONST_12  CAA   NAQ  C    O      0.00   0.0  0
 WR2  CONST_13  CA    C    NAQ  CAA  180.00   0.0  0
 WR2  CONST_14  OAJ   CAY  N    CA     0.00   0.0  0
 WR2  CONST_15  CBC   CAY  N    CA   180.00   0.0  0
 WR2  CONST_16  OAK   NAR  CAX  CBB  180.00   0.0  0
 WR2  CONST_17  OAK   NAR  CAX  OAI    0.00   0.0  0
 WR2  CONST_18  OAG   CAV  NAS  CAN    0.00   0.0  0
 WR2  CONST_19  HAQ   NAQ  C    O    180.00   0.0  0
 WR2  CONST_20  H     N    CAY  OAJ  180.00   0.0  0
 WR2  CONST_21  HAR   NAR  CAX  CBB    0.00   0.0  0
 WR2  Var_01    NAP   CAZ  CAV  NAS   -0.49  30.0  2
 WR2  Var_02    CAB   CBA  CAO  CBC   57.97  30.0  3
 WR2  Var_03    CAV   NAS  CAN  CBB  -73.93  30.0  3
 WR2  Var_04    HAA1  CAA  NAQ  C    -63.64  30.0  3
 WR2  Var_05    HAF1  CAF  CB   CA   -58.22  30.0  3
 WR2  Var_06    HG21  CG2  CB   CA   -57.53  30.0  3
 WR2  Var_07    HG11  CG1  CB   CA    55.27  30.0  3
 WR2  Var_08    HAB1  CAB  CBA  CAO   54.07  30.0  3
 WR2  Var_09    HAC1  CAC  CBA  CAO  176.83  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WR2  chir_01  CA   C    CB   N    positiv
 WR2  chir_02  CBC  CAY  CAO  CBB  positiv
 WR2  chir_03  CBB  CBC  CAX  CAN  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 WR2  plan-1  CAV  0.020
 WR2  plan-1  CAZ  0.020
 WR2  plan-1  NAP  0.020
 WR2  plan-1  CAL  0.020
 WR2  plan-1  CAM  0.020
 WR2  plan-1  SAU  0.020
 WR2  plan-1  HAL  0.020
 WR2  plan-1  HAM  0.020
 WR2  plan-2  O    0.020
 WR2  plan-2  C    0.020
 WR2  plan-2  NAQ  0.020
 WR2  plan-2  CAA  0.020
 WR2  plan-2  CA   0.020
 WR2  plan-2  HAQ  0.020
 WR2  plan-3  CA   0.020
 WR2  plan-3  N    0.020
 WR2  plan-3  CAY  0.020
 WR2  plan-3  OAJ  0.020
 WR2  plan-3  CBC  0.020
 WR2  plan-3  H    0.020
 WR2  plan-4  CBB  0.020
 WR2  plan-4  CAX  0.020
 WR2  plan-4  OAI  0.020
 WR2  plan-4  NAR  0.020
 WR2  plan-4  OAK  0.020
 WR2  plan-4  HAR  0.020
 WR2  plan-5  CAN  0.020
 WR2  plan-5  NAS  0.020
 WR2  plan-5  CAV  0.020
 WR2  plan-5  OAG  0.020
 WR2  plan-5  CAZ  0.020
 WR2  plan-5  HAS  0.020

